2-fluoroisophtaloyl dichloride | 91129-30-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-fluoroisophtaloyl dichloride
• 英文别名: 2-fluoroisophthaloyl chloride；2-Fluorobenzene-1,3-dicarbonyl dichloride；2-fluorobenzene-1,3-dicarbonyl chloride
• CAS: 91129-30-5
• 化学式: C₈H₃Cl₂FO₂
• 分子量: 221.015
• InChiKey: MBAPJWWYNFVSDA-UHFFFAOYSA-N

物化性质

• 沸点：
  262.0±20.0 °C(Predicted)
• 密度：
  1.509±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-fluoroisophtaloyl dichloride 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 49.5h， 生成 2-氟间苯二甲酸
  参考文献：
  名称：

  Design, Synthesis, and Incorporation of a β-Turn Mimetic in Angiotensin II Forming Novel Pseudopeptides with Affinity for AT₁ and AT₂ Receptors

  摘要：

  A benzodiazepine-based beta-turn mimetic has been designed, synthesized, and incorporated into angiotensin II. Comparison of the mimetic with beta-turns in crystallized proteins showed that it most closely resembles a type II beta-turn. The compounds exhibited high to moderate binding affinity for the AT(2) receptor, and one also displayed high affinity for the AT(1) receptor. Molecular modeling showed that the high-affinity compounds could be incorporated into a previously derived model of AT(2) receptor ligands.

  DOI：

  10.1021/jm051222g
• 作为产物：
  描述：

  2,6-二甲基氟苯 在 氢氧化钾 、 potassium permanganate 、 氯化亚砜 作用下， 以 水 为溶剂， 反应 3.0h， 生成 2-fluoroisophtaloyl dichloride
  参考文献：
  名称：

  Design, Synthesis, and Incorporation of a β-Turn Mimetic in Angiotensin II Forming Novel Pseudopeptides with Affinity for AT₁ and AT₂ Receptors

  摘要：

  A benzodiazepine-based beta-turn mimetic has been designed, synthesized, and incorporated into angiotensin II. Comparison of the mimetic with beta-turns in crystallized proteins showed that it most closely resembles a type II beta-turn. The compounds exhibited high to moderate binding affinity for the AT(2) receptor, and one also displayed high affinity for the AT(1) receptor. Molecular modeling showed that the high-affinity compounds could be incorporated into a previously derived model of AT(2) receptor ligands.

  DOI：

  10.1021/jm051222g

文献信息

• Conformational Flexibility of Tetralactam Macrocycles and Their Intermolecular Hydrogen-Bonding Patterns in the Solid State
  作者：Sascha S. Zhu、Martin Nieger、Jörg Daniels、Thorsten Felder、Iordan Kossev、Thomas Schmidt、Moritz Sokolowski、Fritz Vögtle、Christoph A. Schalley

  DOI：10.1002/chem.200900331

  日期：2009.5.11

  Flexible rigidity: Tetralactam macrocycles of the Hunter type bear a rigid scaffold (see space‐filling representation), but can still widely adapt to the properties of a guest molecule inside their cavities. X‐ray crystal structures of a series of differently substituted macrocycles reveal a remarkably broad variety of intermolecular hydrogen‐bonding patterns organizing the macrocycles in the crystals

  灵活的刚性：亨特拉型的Tetralactam大环具有刚性支架（请参见空间填充表示），但仍可以广泛适应其腔体内客体分子的特性。一系列不同取代的大环的X射线晶体结构揭示了多种多样的分子间氢键模式，这些分子以有趣的不同方式组织了晶体中的大环。
• Host-guest complexation. 31. A transacylase partial mimic
  作者：Donald J. Cram、Howard Edan Katz、Ira B. Dicker

  DOI：10.1021/ja00329a059

  日期：1984.8

  Les hotes sont des macrocycles a 20 chainons et sont composes en reliant l'une a l'autre des unites: aryloxy, uree cyclique, pyridyle, biphenyle, ethylene, methylene et oxygene. Etude cinetique de l'acylation des hotes hydroxymethyles par les invites esters p-nitrophenyles d'aminoacides

  Les hotes sont des macrocycles a 20 chainons et sont 组成依赖 l'une a l'autre des unites: aryloxy, uree cyclique, pyridyle, biphenyle, ethylene, methylene etoxye。Etude cinetique de l'acylation des hotes hydroxymethyles par les 邀请酯类对硝基苯类 d'aminoacides
• Host-guest complexation. 42. Preorganization strongly enhances the tendancy of hemispherands to form hemispheraplexes
  作者：Kenneth M. Doxsee、Martin Feigel、Kent D. Stewart、Jimmy W. Canary、Carolyn B. Knobler、Donald J. Cram

  DOI：10.1021/ja00244a037

  日期：1987.5

  Synthese de macrocycles cyclophanes contenant des perhydro pyrimidones-2; constantes d'association avec des alcalins et des ammoniums quaternaires

  合成这些 de 大环环芳烃成分 des perhydropyrimidones-2; 碱性和季铵盐类化合物协会
• Hydrogen-Bonded Aryl Amide Macrocycles:  Synthesis, Single-Crystal Structures, and Stacking Interactions with Fullerenes and Coronene
  作者：Yuan-Yuan Zhu、Chuang Li、Guang-Yu Li、Xi-Kui Jiang、Zhan-Ting Li

  DOI：10.1021/jo702046f

  日期：2008.3.1

  stacking structures were observed. The 1H (DOSY) NMR, UV−vis, and fluorescent experiments indicated that the new rigidified macrocycles complex fullerenes or coronene in chloroform through intermolecular π-stacking interaction. The association constants of the corresponding 1:1 complexes have been determined if the stacking was able to cause important fluorescent quenching of the macrocycles or coronene

  通过使用一步法和（对于某些方法）逐步制备了六个氢键结合的形状持久性芳基酰胺大环化合物。从一步反应，以适中至良好的产率获得了3 + 3、2 + 2或什至1 + 1大环。反应选择性高度取决于前体的结构。两个带有甲氧基的大环的X射线结构分析显示分子内氢键和弱的分子间堆积相互作用。没有观察到柱式堆叠结构。在1H（DOSY）NMR，UV-vis和荧光实验表明，新的刚性大环化合物通过分子间π堆积相互作用在氯仿中络合富勒烯或并苯。如果堆积能够引起大环化合物或并苯的重要荧光猝灭，则已经确定了相应的1：1配合物的缔合常数。
• Synthetic building blocks for the production of materials for organic electroluminescence devices
  申请人：Merck Patent GmbH

  公开号：US10407384B2

  公开（公告）日：2019-09-10

  The present invention relates to compounds which are suitable as synthesis precursors for the production of electronically active materials for use in organic electroluminescence devices.

  本发明涉及适用于生产有机电致发光器件所用电子活性材料的合成前体的化合物。